(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal

C18H17NO — CID 88907227

IUPAC(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
SMILESCN1c2ccccc2CCc2cc(/C=C/C=O)ccc21
InChIInChI=1S/C18H17NO/c1-19-17-7-3-2-6-15(17)9-10-16-13-14(5-4-12-20)8-11-18(16)19/h2-8,11-13H,9-10H2,1H3/b5-4+
InChIKeyYXRYGGMZGSTVCR-SNAWJCMRSA-N
MW263.34 g/mol
LogP3.77
Rot. Bonds2

About (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal

(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal (PubChem CID 88907227) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
PubChem CID88907227
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
SMILESCN1c2ccccc2CCc2cc(/C=C/C=O)ccc21
InChIInChI=1S/C18H17NO/c1-19-17-7-3-2-6-15(17)9-10-16-13-14(5-4-12-20)8-11-18(16)19/h2-8,11-13H,9-10H2,1H3/b5-4+
InChIKeyYXRYGGMZGSTVCR-SNAWJCMRSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
The IUPAC name of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal (CID 88907227) is (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal is CN1c2ccccc2CCc2cc(/C=C/C=O)ccc21.
What is the InChIKey of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
The InChIKey is YXRYGGMZGSTVCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H17NO/c1-19-17-7-3-2-6-15(17)9-10-16-13-14(5-4-12-20)8-11-18(16)19/h2-8,11-13H,9-10H2,1H3/b5-4+.
What are the key properties of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal has a molecular weight of 263.34 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal is sourced from PubChem (CID 88907227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).